MMsINC Database Search


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MMsINC code: MMs02110508

Type: Neutral
Formula: C₁₆H₁₇NOS

SMILES:

s1cccc1CNC(=O)\C=C\c1ccc(cc1C)C

InChI:

InChI=1/C16H17NOS/c1-12-5-6-14(13(2)10-12)7-8-16(18)17-11-15-4-3-9-19-15/h3-10H,11H2,1-2H3,(H,17,18)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3232 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -4.55924	SlogP: 3.96094	Reactive groups: 0

Topological Properties
Globularity: 0.0223269	Sterimol/B1: 2.4865	Sterimol/B2: 3.32851	Sterimol/B3: 3.88441
Sterimol/B4: 6.32936	Sterimol/L: 17.3409

Surface and Volume Properties
Accessible surface: 546.795	Positive charged surface: 288.282	Negative charged surface: 258.514	Volume: 274.375
Hydrophobic surface: 489.978	Hydrophilic surface: 56.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.